4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one

C17H13F3N4O3 — CID 162563413

IUPAC4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
SMILESC=Cc1ncnc2c1c(NCc1ccccc1OC(F)(F)F)cc(=O)n2O
InChIInChI=1S/C17H13F3N4O3/c1-2-11-15-12(7-14(25)24(26)16(15)23-9-22-11)21-8-10-5-3-4-6-13(10)27-17(18,19)20/h2-7,9,21,26H,1,8H2
InChIKeyIXYCOGUGRGGECY-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.18
Rot. Bonds5

About 4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one

4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162563413) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID162563413
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Name4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
SMILESC=Cc1ncnc2c1c(NCc1ccccc1OC(F)(F)F)cc(=O)n2O
InChIInChI=1S/C17H13F3N4O3/c1-2-11-15-12(7-14(25)24(26)16(15)23-9-22-11)21-8-10-5-3-4-6-13(10)27-17(18,19)20/h2-7,9,21,26H,1,8H2
InChIKeyIXYCOGUGRGGECY-UHFFFAOYSA-N
XLogP3.18
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 159435082
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
3-fluoro-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline
CID 63454704
N-[[2-(trifluoromethoxy)phenyl]methyl]hydroxylamine
CID 82684299
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
5-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
CID 171705268
N-[(2-bromophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 29294059
4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridin-3-amine
CID 63329883
ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[(2-methylphenyl)methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 160968510
3-[[2-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol
CID 60703872
2-bromo-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 114327416
2,3,5,6-tetrafluoro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridin-4-amine
CID 133370814

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one (CID 162563413) is 4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one is C=Cc1ncnc2c1c(NCc1ccccc1OC(F)(F)F)cc(=O)n2O.
What is the InChIKey of 4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IXYCOGUGRGGECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c1-2-11-15-12(7-14(25)24(26)16(15)23-9-22-11)21-8-10-5-3-4-6-13(10)27-17(18,19)20/h2-7,9,21,26H,1,8H2.
What are the key properties of 4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 378.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162563413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).